4-{2-[4-oxo-2-(phenylamino)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid

• ChemBase ID: 240195
• Molecular Formular: C18H15N3O4S
• Molecular Mass: 369.3944
• Monoisotopic Mass: 369.07832698
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)O)cc1)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CC1SC(=NC1=O)Nc1ccccc1
• InChI: InChI=1S/C18H15N3O4S/c22-15(19-13-8-6-11(7-9-13)17(24)25)10-14-16(23)21-18(26-14)20-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,22)(H,24,25)(H,20,21,23)
• InChIKey: YOGKJURSKCRMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-oxo-2-(phenylamino)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
• IUPAC Traditional name: 4-{2-[4-oxo-2-(phenylamino)-5H-1,3-thiazol-5-yl]acetamido}benzoic acid
• Synonyms: 4-{[(2-anilino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD06357921
• PubChem SID: 164296105
• PubChem CID: 3802451

CALCULATED PROPERTIES

• Acid pKa: 1.7274317
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8629955
• LogD (pH = 7.4): -3.6601975
• Log P: 2.5428755
• Molar Refractivity: 99.9146 cm^3
• Polarizability: 36.995335 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%